GENERAL INFO

Title: 000224093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.911733659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3183 -0.3841 -0.7696 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1667 -102.5371 -111.0057 -3.7156 -11.5994 -2.2481

JOB |

Energies

Energy Value Units
SCF Done: -786.911716622 Eh
Zero-point correction 0.296566 Eh
Thermal correction to Energy 0.311531 Eh
Thermal correction to Enthalpy 0.312475 Eh
Thermal correction to Gibbs Free Energy 0.254136 Eh
Sum of electronic and zero-point Energies -786.615151 Eh
Sum of electronic and thermal Energies -786.600185 Eh
Sum of electronic and thermal Enthalpies -786.599241 Eh
Sum of electronic and thermal Free Energies -786.657581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3627 -0.0491 -0.7867 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5900 -101.4017 -111.3150 0.3327 11.6134 -1.4149

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